Molecule card · MolClass #50414

17514205

17514205: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 17514205Mitochondrial Fusion · compound_name
MolClass ID: 50414
InChIKey: JKQHGOLFKHLBOU-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C(CCNCc2ccccc2)c3ccc(F)cc3
Standard InChI: InChI=1S/C23H24FNO/c1-26-22-13-9-20(10-14-22)23(19-7-11-21(24)12-8-19)15-16-25-17-18-5-3-2-4-6-18/h2-14,23,25H,15-17H2,1H3
Stored Murcko scaffold: c1ccc(cc1)CNCCC(c2ccccc2)c3ccccc3

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

Fendiline hydrochloride#1574
17513814#34987
17514171#50405
17514166#50417
Cl.CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1#155311

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 21.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 349.442 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.326; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 17514205